ethyl 2-[4-(4-fluorobenzenesulfonyl)-1-propylpiperidin-4-yl]acetate

• ChemBase编号: 455591
• 分子式: C18H26FNO4S
• 平均质量: 371.4667432
• 单一同位素质量: 371.15665754
• SMILES: S(=O)(=O)(C1(CC(=O)OCC)CCN(CC1)CCC)c1ccc(cc1)F
• Canonical SMILES: CCCN1CCC(CC1)(CC(=O)OCC)S(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H26FNO4S/c1-3-11-20-12-9-18(10-13-20,14-17(21)24-4-2)25(22,23)16-7-5-15(19)6-8-16/h5-8H,3-4,9-14H2,1-2H3
• InChIKey: CSEAFONPGWIGDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(4-fluorobenzenesulfonyl)-1-propylpiperidin-4-yl]acetate
• IUPAC传统名: ethyl 2-[4-(4-fluorobenzenesulfonyl)-1-propylpiperidin-4-yl]acetate
• 别名: ethyl {4-[(4-fluorophenyl)sulfonyl]-1-propyl-4-piperidinyl}acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9051887
• LogD (pH = 7.4): 2.3007562
• Log P: 2.4604273
• 摩尔折射率: 94.944 cm^3
• 极化性: 37.832626 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -2.01
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4